8BP6

Structure of MHC-class I related molecule MR1 with bound M3Ade.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99988
Spacegroup name	P 1 21 1
Unit cell lengths	50.352, 143.534, 77.029
Unit cell angles	90.00, 101.82, 90.00

Refinement procedure

Resolution	49.284 - 2.800
R-factor	0.2361
Rwork	0.237
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gup
RMSD bond length	0.006
RMSD bond angle	0.778
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.284	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.109	1.365
Rpim	0.044	0.560
Number of reflections	29076	2916
<I/σ(I)>	9.7	1
Completeness [%]	98.7
Redundancy	7
CC(1/2)	0.994	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morpheus-F9